dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate

C50H52O18P4 — CID 10534161

IUPACdibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate
SMILESO=P1(O[C@H]2[C@H](OP3(=O)OCc4ccccc4CO3)[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2OP(=O)(OCc2ccccc2)OCc2ccccc2)OCc2ccccc2CO1
InChIInChI=1S/C50H52O18P4/c51-45-46(52)48(66-70(54,59-31-39-21-9-3-10-22-39)60-32-40-23-11-4-12-24-40)50(68-72(56)63-35-43-27-15-16-28-44(43)36-64-72)49(67-71(55)61-33-41-25-13-14-26-42(41)34-62-71)47(45)65-69(53,57-29-37-17-5-1-6-18-37)58-30-38-19-7-2-8-20-38/h1-28,45-52H,29-36H2/t45-,46+,47-,48-,49+,50+/m0/s1
InChIKeyJGCRRDVBDLPVJS-KSJHZKFYSA-N
MW1064.84 g/mol
LogP11.06
Rot. Bonds20

About dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate

dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate (PubChem CID 10534161) has the molecular formula C50H52O18P4 and a molecular weight of 1064.84 g/mol. Its IUPAC name is dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate.

Molecular Properties

Compound Namedibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate
PubChem CID10534161
Molecular FormulaC50H52O18P4
Molecular Weight1064.84 g/mol
Exact Mass1064.21
IUPAC Namedibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate
SMILESO=P1(O[C@H]2[C@H](OP3(=O)OCc4ccccc4CO3)[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2OP(=O)(OCc2ccccc2)OCc2ccccc2)OCc2ccccc2CO1
InChIInChI=1S/C50H52O18P4/c51-45-46(52)48(66-70(54,59-31-39-21-9-3-10-22-39)60-32-40-23-11-4-12-24-40)50(68-72(56)63-35-43-27-15-16-28-44(43)36-64-72)49(67-71(55)61-33-41-25-13-14-26-42(41)34-62-71)47(45)65-69(53,57-29-37-17-5-1-6-18-37)58-30-38-19-7-2-8-20-38/h1-28,45-52H,29-36H2/t45-,46+,47-,48-,49+,50+/m0/s1
InChIKeyJGCRRDVBDLPVJS-KSJHZKFYSA-N
XLogP11.06
TPSA219.50 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.84
LogP ≤ 511.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate?
The IUPAC name of dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate (CID 10534161) is dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate.
What is the SMILES notation for dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate?
The canonical SMILES for dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate is O=P1(O[C@H]2[C@H](OP3(=O)OCc4ccccc4CO3)[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2OP(=O)(OCc2ccccc2)OCc2ccccc2)OCc2ccccc2CO1.
What is the InChIKey of dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate?
The InChIKey is JGCRRDVBDLPVJS-KSJHZKFYSA-N. The full InChI is InChI=1S/C50H52O18P4/c51-45-46(52)48(66-70(54,59-31-39-21-9-3-10-22-39)60-32-40-23-11-4-12-24-40)50(68-72(56)63-35-43-27-15-16-28-44(43)36-64-72)49(67-71(55)61-33-41-25-13-14-26-42(41)34-62-71)47(45)65-69(53,57-29-37-17-5-1-6-18-37)58-30-38-19-7-2-8-20-38/h1-28,45-52H,29-36H2/t45-,46+,47-,48-,49+,50+/m0/s1.
What are the key properties of dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate?
dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate has a molecular weight of 1064.84 g/mol, XLogP of 11.06, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate is sourced from PubChem (CID 10534161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).